Molecule SMILES: NC(=O)C1C2CCOC12
Rotational constants A, B, C (GHz): 3.04644, 1.35568, 1.24693
Dipole moment mu (Debye): 3.57
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1065.2245
Zero-point vibrational energy (Hartree): 0.149791
Internal energy at 0 K (Hartree): -439.10511
Internal energy at 298.15 K (Hartree): -439.097218
Enthalpy at 298.15 K (Hartree): -439.096274
Free energy at 298.15 K (Hartree): -439.137949
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1762.6740360181
Atomization energy at 298.15 K (kcal/mol): -1773.7194494361
Atomization enthalpy at 298.15 K (kcal/mol): -1783.795361449
Atomization free energy at 298.15 K (kcal/mol): -1640.147256187