Molecule SMILES: OC1C2NC2CC11CC1
Rotational constants A, B, C (GHz): 2.56561, 1.72376, 1.28043
Dipole moment mu (Debye): 2.3908
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1042.9166
Zero-point vibrational energy (Hartree): 0.173183
Internal energy at 0 K (Hartree): -403.119104
Internal energy at 298.15 K (Hartree): -403.111332
Enthalpy at 298.15 K (Hartree): -403.110387
Free energy at 298.15 K (Hartree): -403.15126
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1907.788629813
Atomization energy at 298.15 K (kcal/mol): -1920.6870773081
Atomization enthalpy at 298.15 K (kcal/mol): -1931.948353822
Atomization free energy at 298.15 K (kcal/mol): -1771.718323235