Molecule SMILES: OC1CC2NC2C1C#C
Rotational constants A, B, C (GHz): 2.80572, 1.50267, 1.24846
Dipole moment mu (Debye): 3.4827
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1050.9424
Zero-point vibrational energy (Hartree): 0.148757
Internal energy at 0 K (Hartree): -401.89921
Internal energy at 298.15 K (Hartree): -401.891347
Enthalpy at 298.15 K (Hartree): -401.890402
Free energy at 298.15 K (Hartree): -401.931308
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1770.145785681
Atomization energy at 298.15 K (kcal/mol): -1781.210024369
Atomization enthalpy at 298.15 K (kcal/mol): -1791.285308873
Atomization free energy at 298.15 K (kcal/mol): -1647.410045353