Molecule SMILES: NC(=N)C(=O)C1CC1O
Rotational constants A, B, C (GHz): 3.29821, 1.08936, 0.91979
Dipole moment mu (Debye): 1.3539
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1269.9274
Zero-point vibrational energy (Hartree): 0.135673
Internal energy at 0 K (Hartree): -455.152525
Internal energy at 298.15 K (Hartree): -455.143716
Enthalpy at 298.15 K (Hartree): -455.142772
Free energy at 298.15 K (Hartree): -455.186428
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1643.823203909
Atomization energy at 298.15 K (kcal/mol): -1653.404011321
Atomization enthalpy at 298.15 K (kcal/mol): -1662.886927329
Atomization free energy at 298.15 K (kcal/mol): -1528.341467621