Molecule SMILES: CCC1(NCC1O)C=O
Rotational constants A, B, C (GHz): 1.84756, 1.4618, 1.20858
Dipole moment mu (Debye): 0.5363
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1187.4873
Zero-point vibrational energy (Hartree): 0.168649
Internal energy at 0 K (Hartree): -440.265689
Internal energy at 298.15 K (Hartree): -440.255659
Enthalpy at 298.15 K (Hartree): -440.254714
Free energy at 298.15 K (Hartree): -440.301647
Heat capacity at 298.15 K (cal/mol K): 35.946
Atomization energy at 0 K (kcal/mol): -1863.0961838151
Atomization energy at 298.15 K (kcal/mol): -1874.577088479
Atomization enthalpy at 298.15 K (kcal/mol): -1885.838364993
Atomization free energy at 298.15 K (kcal/mol): -1729.155642783