Molecule SMILES: CC1CCC1NC=O
Rotational constants A, B, C (GHz): 3.75837, 1.27906, 1.12278
Dipole moment mu (Debye): 3.6506
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1121.3378
Zero-point vibrational energy (Hartree): 0.16589
Internal energy at 0 K (Hartree): -365.084493
Internal energy at 298.15 K (Hartree): -365.076017
Enthalpy at 298.15 K (Hartree): -365.075073
Free energy at 298.15 K (Hartree): -365.118201
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1789.9179667621
Atomization energy at 298.15 K (kcal/mol): -1801.485467668
Atomization enthalpy at 298.15 K (kcal/mol): -1812.155003195
Atomization free energy at 298.15 K (kcal/mol): -1663.9486725571