Molecule SMILES: CC1C(C2CC2)N1C=O
Rotational constants A, B, C (GHz): 2.76167, 1.10735, 0.93142
Dipole moment mu (Debye): 3.8034
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1332.0727
Zero-point vibrational energy (Hartree): 0.169812
Internal energy at 0 K (Hartree): -403.131974
Internal energy at 298.15 K (Hartree): -403.122586
Enthalpy at 298.15 K (Hartree): -403.121642
Free energy at 298.15 K (Hartree): -403.166734
Heat capacity at 298.15 K (cal/mol K): 34.085
Atomization energy at 0 K (kcal/mol): -1915.8646706431
Atomization energy at 298.15 K (kcal/mol): -1927.7490635941
Atomization enthalpy at 298.15 K (kcal/mol): -1939.010967617
Atomization free energy at 298.15 K (kcal/mol): -1781.4283975011