Molecule SMILES: C1CC2C1C1OC=NC21
Rotational constants A, B, C (GHz): 2.97873, 1.81283, 1.67383
Dipole moment mu (Debye): 1.5495
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 892.1225
Zero-point vibrational energy (Hartree): 0.151178
Internal energy at 0 K (Hartree): -401.932135
Internal energy at 298.15 K (Hartree): -401.925614
Enthalpy at 298.15 K (Hartree): -401.92467
Free energy at 298.15 K (Hartree): -401.963156
Heat capacity at 298.15 K (cal/mol K): 26.582
Atomization energy at 0 K (kcal/mol): -1790.8065195061
Atomization energy at 298.15 K (kcal/mol): -1802.7128752721
Atomization enthalpy at 298.15 K (kcal/mol): -1812.788787285
Atomization free energy at 298.15 K (kcal/mol): -1667.3949519851