Molecule SMILES: NC(=O)CC1CCOC1
Rotational constants A, B, C (GHz): 3.7301, 0.90435, 0.85533
Dipole moment mu (Debye): 3.3822
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1416.3628
Zero-point vibrational energy (Hartree): 0.171645
Internal energy at 0 K (Hartree): -440.327237
Internal energy at 298.15 K (Hartree): -440.31775
Enthalpy at 298.15 K (Hartree): -440.316806
Free energy at 298.15 K (Hartree): -440.363687
Heat capacity at 298.15 K (cal/mol K): 33.827
Atomization energy at 0 K (kcal/mol): -1901.7181077471
Atomization energy at 298.15 K (kcal/mol): -1913.539749798
Atomization enthalpy at 298.15 K (kcal/mol): -1924.801653821
Atomization free energy at 298.15 K (kcal/mol): -1768.086301143