Molecule SMILES: OCC1=C2CC3C2N3C1
Rotational constants A, B, C (GHz): 3.4117, 1.51091, 1.21206
Dipole moment mu (Debye): 0.4829
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1031.9216
Zero-point vibrational energy (Hartree): 0.147494
Internal energy at 0 K (Hartree): -401.815227
Internal energy at 298.15 K (Hartree): -401.807608
Enthalpy at 298.15 K (Hartree): -401.806664
Free energy at 298.15 K (Hartree): -401.847175
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1717.4456973341
Atomization energy at 298.15 K (kcal/mol): -1728.6630482181
Atomization enthalpy at 298.15 K (kcal/mol): -1738.738960231
Atomization free energy at 298.15 K (kcal/mol): -1594.6158306561