Molecule SMILES: CC1CN2CCN=C2O1
Rotational constants A, B, C (GHz): 3.80837, 1.34942, 1.11937
Dipole moment mu (Debye): 4.1269
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1127.845
Zero-point vibrational energy (Hartree): 0.162497
Internal energy at 0 K (Hartree): -419.235159
Internal energy at 298.15 K (Hartree): -419.227524
Enthalpy at 298.15 K (Hartree): -419.22658
Free energy at 298.15 K (Hartree): -419.267306
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1832.0100154641
Atomization energy at 298.15 K (kcal/mol): -1844.1052514391
Atomization enthalpy at 298.15 K (kcal/mol): -1854.774159457
Atomization free energy at 298.15 K (kcal/mol): -1702.3114352721