Molecule SMILES: OC1C2C1N1CC=CC21
Rotational constants A, B, C (GHz): 3.43988, 1.37558, 1.32802
Dipole moment mu (Debye): 1.3899
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1025.6088
Zero-point vibrational energy (Hartree): 0.149171
Internal energy at 0 K (Hartree): -401.892931
Internal energy at 298.15 K (Hartree): -401.885768
Enthalpy at 298.15 K (Hartree): -401.884824
Free energy at 298.15 K (Hartree): -401.924219
Heat capacity at 298.15 K (cal/mol K): 29.144
Atomization energy at 0 K (kcal/mol): -1766.20565667
Atomization energy at 298.15 K (kcal/mol): -1777.709151658
Atomization enthalpy at 298.15 K (kcal/mol): -1787.785063671
Atomization free energy at 298.15 K (kcal/mol): -1642.9616340521