Molecule SMILES: CCC1N2C(C)C2C1=O
Rotational constants A, B, C (GHz): 2.11218, 1.45993, 1.14101
Dipole moment mu (Debye): 2.1891
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1194.9094
Zero-point vibrational energy (Hartree): 0.169866
Internal energy at 0 K (Hartree): -403.122864
Internal energy at 298.15 K (Hartree): -403.113737
Enthalpy at 298.15 K (Hartree): -403.112793
Free energy at 298.15 K (Hartree): -403.156953
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -1910.148063653
Atomization energy at 298.15 K (kcal/mol): -1922.1962364531
Atomization enthalpy at 298.15 K (kcal/mol): -1933.458140476
Atomization free energy at 298.15 K (kcal/mol): -1775.290731972