Molecule SMILES: OC1CCC2NC2C=C1
Rotational constants A, B, C (GHz): 3.14836, 1.31748, 1.03687
Dipole moment mu (Debye): 2.2053
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1173.4349
Zero-point vibrational energy (Hartree): 0.173211
Internal energy at 0 K (Hartree): -403.123621
Internal energy at 298.15 K (Hartree): -403.115608
Enthalpy at 298.15 K (Hartree): -403.114664
Free energy at 298.15 K (Hartree): -403.155765
Heat capacity at 298.15 K (cal/mol K): 32.323
Atomization energy at 0 K (kcal/mol): -1910.6230879661
Atomization energy at 298.15 K (kcal/mol): -1923.3703057921
Atomization enthalpy at 298.15 K (kcal/mol): -1934.632209815
Atomization free energy at 298.15 K (kcal/mol): -1774.5452512801