Molecule SMILES: OC12CC3C4C1C2N34
Rotational constants A, B, C (GHz): 4.48088, 2.38103, 2.00979
Dipole moment mu (Debye): 1.1744
Isotropic polarizability alpha (Bohr^3): 62.07
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 690.2535
Zero-point vibrational energy (Hartree): 0.120513
Internal energy at 0 K (Hartree): -362.59198
Internal energy at 298.15 K (Hartree): -362.586268
Enthalpy at 298.15 K (Hartree): -362.585324
Free energy at 298.15 K (Hartree): -362.621289
Heat capacity at 298.15 K (cal/mol K): 24.048
Atomization energy at 0 K (kcal/mol): -1481.546866473
Atomization energy at 298.15 K (kcal/mol): -1491.294591279
Atomization enthalpy at 298.15 K (kcal/mol): -1499.592142786
Atomization free energy at 298.15 K (kcal/mol): -1379.559083721