Molecule SMILES: CC1CCC(=N)OCO1
Rotational constants A, B, C (GHz): 3.08367, 1.23814, 0.97807
Dipole moment mu (Debye): 3.0678
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1245.7549
Zero-point vibrational energy (Hartree): 0.172361
Internal energy at 0 K (Hartree): -440.30733
Internal energy at 298.15 K (Hartree): -440.298811
Enthalpy at 298.15 K (Hartree): -440.297867
Free energy at 298.15 K (Hartree): -440.34057
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -1889.226286084
Atomization energy at 298.15 K (kcal/mol): -1901.6553568471
Atomization enthalpy at 298.15 K (kcal/mol): -1912.91726087
Atomization free energy at 298.15 K (kcal/mol): -1753.5801755901