Molecule SMILES: CC1NCCC(O)C1=O
Rotational constants A, B, C (GHz): 2.22745, 1.63731, 1.00887
Dipole moment mu (Debye): 3.4063
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1191.908
Zero-point vibrational energy (Hartree): 0.171707
Internal energy at 0 K (Hartree): -440.310966
Internal energy at 298.15 K (Hartree): -440.302171
Enthalpy at 298.15 K (Hartree): -440.301227
Free energy at 298.15 K (Hartree): -440.344192
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -1891.5079088081
Atomization energy at 298.15 K (kcal/mol): -1903.763787087
Atomization enthalpy at 298.15 K (kcal/mol): -1915.02569111
Atomization free energy at 298.15 K (kcal/mol): -1755.8530131881