Molecule SMILES: CC1CC23OC4C2NC134
Rotational constants A, B, C (GHz): 3.02443, 1.7614, 1.58273
Dipole moment mu (Debye): 1.7931
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 925.2373
Zero-point vibrational energy (Hartree): 0.147066
Internal energy at 0 K (Hartree): -401.765762
Internal energy at 298.15 K (Hartree): -401.758579
Enthalpy at 298.15 K (Hartree): -401.757635
Free energy at 298.15 K (Hartree): -401.796903
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1686.4059646491
Atomization energy at 298.15 K (kcal/mol): -1697.896909457
Atomization enthalpy at 298.15 K (kcal/mol): -1707.97282147
Atomization free energy at 298.15 K (kcal/mol): -1563.069698208