Molecule SMILES: CC1(NCCC1=O)C=O
Rotational constants A, B, C (GHz): 2.44075, 1.47471, 1.22161
Dipole moment mu (Debye): 4.162
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1089.7273
Zero-point vibrational energy (Hartree): 0.14609
Internal energy at 0 K (Hartree): -439.112114
Internal energy at 298.15 K (Hartree): -439.103078
Enthalpy at 298.15 K (Hartree): -439.102134
Free energy at 298.15 K (Hartree): -439.146326
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1767.0691090541
Atomization energy at 298.15 K (kcal/mol): -1777.396652176
Atomization enthalpy at 298.15 K (kcal/mol): -1787.472564189
Atomization free energy at 298.15 K (kcal/mol): -1645.40389908