Molecule SMILES: CC1(C)C2NC2C1O
Rotational constants A, B, C (GHz): 2.69556, 2.10335, 1.7943
Dipole moment mu (Debye): 2.6039
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 865.6191
Zero-point vibrational energy (Hartree): 0.16513
Internal energy at 0 K (Hartree): -365.022491
Internal energy at 298.15 K (Hartree): -365.014446
Enthalpy at 298.15 K (Hartree): -365.013502
Free energy at 298.15 K (Hartree): -365.054134
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1751.011153744
Atomization energy at 298.15 K (kcal/mol): -1762.8491110291
Atomization enthalpy at 298.15 K (kcal/mol): -1773.518646556
Atomization free energy at 298.15 K (kcal/mol): -1623.746053454