Molecule SMILES: COC1(C)CC2C1N2C
Rotational constants A, B, C (GHz): 3.30346, 1.2126, 1.08324
Dipole moment mu (Debye): 1.8603
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1230.7347
Zero-point vibrational energy (Hartree): 0.192198
Internal energy at 0 K (Hartree): -404.284571
Internal energy at 298.15 K (Hartree): -404.275027
Enthalpy at 298.15 K (Hartree): -404.274083
Free energy at 298.15 K (Hartree): -404.318199
Heat capacity at 298.15 K (cal/mol K): 36.596
Atomization energy at 0 K (kcal/mol): -2011.2780416021
Atomization energy at 298.15 K (kcal/mol): -2024.8416486371
Atomization enthalpy at 298.15 K (kcal/mol): -2037.28954467
Atomization free energy at 298.15 K (kcal/mol): -1862.7604665