Molecule SMILES: NC(=O)C1CCOC1=O
Rotational constants A, B, C (GHz): 2.67762, 1.49577, 1.01245
Dipole moment mu (Debye): 1.8977
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1118.9701
Zero-point vibrational energy (Hartree): 0.126001
Internal energy at 0 K (Hartree): -475.109522
Internal energy at 298.15 K (Hartree): -475.101532
Enthalpy at 298.15 K (Hartree): -475.100587
Free energy at 298.15 K (Hartree): -475.142771
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1629.1093728771
Atomization energy at 298.15 K (kcal/mol): -1638.3155574161
Atomization enthalpy at 298.15 K (kcal/mol): -1647.20484991
Atomization free energy at 298.15 K (kcal/mol): -1519.954809836