Molecule SMILES: N=C1NC(=O)C2CC2O1
Rotational constants A, B, C (GHz): 2.55937, 1.79331, 1.1611
Dipole moment mu (Debye): 1.8647
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1008.9968
Zero-point vibrational energy (Hartree): 0.114711
Internal energy at 0 K (Hartree): -453.978846
Internal energy at 298.15 K (Hartree): -453.971662
Enthalpy at 298.15 K (Hartree): -453.970717
Free energy at 298.15 K (Hartree): -454.010836
Heat capacity at 298.15 K (cal/mol K): 27.69
Atomization energy at 0 K (kcal/mol): -1535.180688212
Atomization energy at 298.15 K (kcal/mol): -1544.004092261
Atomization enthalpy at 298.15 K (kcal/mol): -1552.30038875
Atomization free energy at 298.15 K (kcal/mol): -1431.869488979