Molecule SMILES: OC1C2NC2C2CCC12
Rotational constants A, B, C (GHz): 2.46513, 1.89705, 1.40279
Dipole moment mu (Debye): 2.4688
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 988.7506
Zero-point vibrational energy (Hartree): 0.174352
Internal energy at 0 K (Hartree): -403.117874
Internal energy at 298.15 K (Hartree): -403.110515
Enthalpy at 298.15 K (Hartree): -403.109571
Free energy at 298.15 K (Hartree): -403.149576
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1907.016793743
Atomization energy at 298.15 K (kcal/mol): -1920.1744024551
Atomization enthalpy at 298.15 K (kcal/mol): -1931.436306478
Atomization free energy at 298.15 K (kcal/mol): -1770.6615980791