Molecule SMILES: CC1(O)CC11CC(=N)O1
Rotational constants A, B, C (GHz): 3.46788, 1.12193, 1.03446
Dipole moment mu (Debye): 3.955
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1216.7638
Zero-point vibrational energy (Hartree): 0.145312
Internal energy at 0 K (Hartree): -439.063599
Internal energy at 298.15 K (Hartree): -439.054719
Enthalpy at 298.15 K (Hartree): -439.053775
Free energy at 298.15 K (Hartree): -439.096889
Heat capacity at 298.15 K (cal/mol K): 33.908
Atomization energy at 0 K (kcal/mol): -1736.6255099191
Atomization energy at 298.15 K (kcal/mol): -1747.050944445
Atomization enthalpy at 298.15 K (kcal/mol): -1757.126856458
Atomization free energy at 298.15 K (kcal/mol): -1614.381736647