Molecule SMILES: COC(=O)NCC1CC1
Rotational constants A, B, C (GHz): 5.32948, 0.66376, 0.619
Dipole moment mu (Debye): 2.3144
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1835.4368
Zero-point vibrational energy (Hartree): 0.170299
Internal energy at 0 K (Hartree): -440.314017
Internal energy at 298.15 K (Hartree): -440.303894
Enthalpy at 298.15 K (Hartree): -440.30295
Free energy at 298.15 K (Hartree): -440.351034
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -1893.422438767
Atomization energy at 298.15 K (kcal/mol): -1904.8449850941
Atomization enthalpy at 298.15 K (kcal/mol): -1916.106889117
Atomization free energy at 298.15 K (kcal/mol): -1760.1464297661