Molecule SMILES: C1CC1N=C(C=O)N
Rotational constants A, B, C (GHz): 6.15703, 1.00904, 0.93094
Dipole moment mu (Debye): 2.8198
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1229.9859
Zero-point vibrational energy (Hartree): 0.129889
Internal energy at 0 K (Hartree): -379.922776
Internal energy at 298.15 K (Hartree): -379.914601
Enthalpy at 298.15 K (Hartree): -379.913657
Free energy at 298.15 K (Hartree): -379.955911
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1540.177542379
Atomization energy at 298.15 K (kcal/mol): -1549.267637753
Atomization enthalpy at 298.15 K (kcal/mol): -1558.158185265
Atomization free energy at 298.15 K (kcal/mol): -1433.597021256