Molecule SMILES: CC1C2CC11OC(=N)C21
Rotational constants A, B, C (GHz): 3.28068, 1.4024, 1.26655
Dipole moment mu (Debye): 2.7674
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1060.8757
Zero-point vibrational energy (Hartree): 0.147607
Internal energy at 0 K (Hartree): -401.820613
Internal energy at 298.15 K (Hartree): -401.813143
Enthalpy at 298.15 K (Hartree): -401.812199
Free energy at 298.15 K (Hartree): -401.852266
Heat capacity at 298.15 K (cal/mol K): 30.135
Atomization energy at 0 K (kcal/mol): -1720.825460808
Atomization energy at 298.15 K (kcal/mol): -1732.1363105331
Atomization enthalpy at 298.15 K (kcal/mol): -1742.212222546
Atomization free energy at 298.15 K (kcal/mol): -1597.810478975