Molecule SMILES: CCCC1(O)CNC1=O
Rotational constants A, B, C (GHz): 2.54568, 1.07788, 0.97965
Dipole moment mu (Debye): 3.1007
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1344.087
Zero-point vibrational energy (Hartree): 0.169061
Internal energy at 0 K (Hartree): -440.310017
Internal energy at 298.15 K (Hartree): -440.299733
Enthalpy at 298.15 K (Hartree): -440.298789
Free energy at 298.15 K (Hartree): -440.34605
Heat capacity at 298.15 K (cal/mol K): 36.385
Atomization energy at 0 K (kcal/mol): -1890.9124027671
Atomization energy at 298.15 K (kcal/mol): -1902.233920145
Atomization enthalpy at 298.15 K (kcal/mol): -1913.495824168
Atomization free energy at 298.15 K (kcal/mol): -1757.01892491