Molecule SMILES: CCC1NC1(CC)C=O
Rotational constants A, B, C (GHz): 2.15994, 1.12922, 0.8476
Dipole moment mu (Debye): 2.2333
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1474.2075
Zero-point vibrational energy (Hartree): 0.192267
Internal energy at 0 K (Hartree): -404.349954
Internal energy at 298.15 K (Hartree): -404.33949
Enthalpy at 298.15 K (Hartree): -404.338545
Free energy at 298.15 K (Hartree): -404.385901
Heat capacity at 298.15 K (cal/mol K): 37.578
Atomization energy at 0 K (kcal/mol): -2052.3064625491
Atomization energy at 298.15 K (kcal/mol): -2065.2927613041
Atomization enthalpy at 298.15 K (kcal/mol): -2077.740029828
Atomization free energy at 298.15 K (kcal/mol): -1905.244080818