Molecule SMILES: CCCC1(NC1C)C=O
Rotational constants A, B, C (GHz): 1.93724, 1.1834, 0.86065
Dipole moment mu (Debye): 2.4038
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1467.3276
Zero-point vibrational energy (Hartree): 0.192073
Internal energy at 0 K (Hartree): -404.349126
Internal energy at 298.15 K (Hartree): -404.338696
Enthalpy at 298.15 K (Hartree): -404.337752
Free energy at 298.15 K (Hartree): -404.384961
Heat capacity at 298.15 K (cal/mol K): 37.637
Atomization energy at 0 K (kcal/mol): -2051.7868850971
Atomization energy at 298.15 K (kcal/mol): -2064.7945191581
Atomization enthalpy at 298.15 K (kcal/mol): -2077.242415191
Atomization free energy at 298.15 K (kcal/mol): -1904.654222358