Molecule SMILES: N=C1OC(C#N)C11CC1
Rotational constants A, B, C (GHz): 2.48309, 1.52284, 1.10111
Dipole moment mu (Debye): 2.9995
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1084.8437
Zero-point vibrational energy (Hartree): 0.112575
Internal energy at 0 K (Hartree): -416.798345
Internal energy at 298.15 K (Hartree): -416.790435
Enthalpy at 298.15 K (Hartree): -416.78949
Free energy at 298.15 K (Hartree): -416.831133
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1558.590538966
Atomization energy at 298.15 K (kcal/mol): -1566.95899899
Atomization enthalpy at 298.15 K (kcal/mol): -1575.255295479
Atomization free energy at 298.15 K (kcal/mol): -1456.036115587