Molecule SMILES: CN(C=O)C1C2CCC12
Rotational constants A, B, C (GHz): 2.98074, 1.23217, 1.0977
Dipole moment mu (Debye): 3.9554
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1189.0653
Zero-point vibrational energy (Hartree): 0.171565
Internal energy at 0 K (Hartree): -403.139681
Internal energy at 298.15 K (Hartree): -403.130963
Enthalpy at 298.15 K (Hartree): -403.130019
Free energy at 298.15 K (Hartree): -403.173302
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1920.700882506
Atomization energy at 298.15 K (kcal/mol): -1933.005706487
Atomization enthalpy at 298.15 K (kcal/mol): -1944.26761051
Atomization free energy at 298.15 K (kcal/mol): -1785.549876613