Molecule SMILES: N=C1OC2C1CC21CN1
Rotational constants A, B, C (GHz): 4.05005, 1.24487, 1.14728
Dipole moment mu (Debye): 2.1675
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1089.203
Zero-point vibrational energy (Hartree): 0.137293
Internal energy at 0 K (Hartree): -417.957354
Internal energy at 298.15 K (Hartree): -417.950021
Enthalpy at 298.15 K (Hartree): -417.949077
Free energy at 298.15 K (Hartree): -417.989386
Heat capacity at 298.15 K (cal/mol K): 28.707
Atomization energy at 0 K (kcal/mol): -1658.0274976331
Atomization energy at 298.15 K (kcal/mol): -1668.535135838
Atomization enthalpy at 298.15 K (kcal/mol): -1678.018051846
Atomization free energy at 298.15 K (kcal/mol): -1541.627715678