Molecule SMILES: N=C1CC(CC#N)O1
Rotational constants A, B, C (GHz): 6.07433, 1.13465, 1.0147
Dipole moment mu (Debye): 3.6129
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1093.4651
Zero-point vibrational energy (Hartree): 0.10746
Internal energy at 0 K (Hartree): -378.735432
Internal energy at 298.15 K (Hartree): -378.728057
Enthalpy at 298.15 K (Hartree): -378.727113
Free energy at 298.15 K (Hartree): -378.767855
Heat capacity at 298.15 K (cal/mol K): 26.286
Atomization energy at 0 K (kcal/mol): -1422.960116197
Atomization energy at 298.15 K (kcal/mol): -1430.775113283
Atomization enthalpy at 298.15 K (kcal/mol): -1438.479668785
Atomization free energy at 298.15 K (kcal/mol): -1329.303770438