Molecule SMILES: N=C1OC2C3CC(C3)C12
Rotational constants A, B, C (GHz): 3.69878, 1.54721, 1.41345
Dipole moment mu (Debye): 2.885
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 960.2444
Zero-point vibrational energy (Hartree): 0.151401
Internal energy at 0 K (Hartree): -401.935127
Internal energy at 298.15 K (Hartree): -401.928746
Enthalpy at 298.15 K (Hartree): -401.927802
Free energy at 298.15 K (Hartree): -401.96574
Heat capacity at 298.15 K (cal/mol K): 26.865
Atomization energy at 0 K (kcal/mol): -1792.684026434
Atomization energy at 298.15 K (kcal/mol): -1804.67823346
Atomization enthalpy at 298.15 K (kcal/mol): -1814.754145473
Atomization free energy at 298.15 K (kcal/mol): -1669.016435241