Molecule SMILES: C1CN(C1)C2(CC2)C=O
Rotational constants A, B, C (GHz): 3.35135, 1.13263, 0.99186
Dipole moment mu (Debye): 3.2605
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1256.2231
Zero-point vibrational energy (Hartree): 0.170204
Internal energy at 0 K (Hartree): -403.11651
Internal energy at 298.15 K (Hartree): -403.107709
Enthalpy at 298.15 K (Hartree): -403.106764
Free energy at 298.15 K (Hartree): -403.150407
Heat capacity at 298.15 K (cal/mol K): 32.857
Atomization energy at 0 K (kcal/mol): -1906.1608714671
Atomization energy at 298.15 K (kcal/mol): -1918.413612201
Atomization enthalpy at 298.15 K (kcal/mol): -1929.674888715
Atomization free energy at 298.15 K (kcal/mol): -1771.1830580581