Molecule SMILES: C1C2NC22C=CCCC12
Rotational constants A, B, C (GHz): 3.0637, 1.65853, 1.20714
Dipole moment mu (Debye): 1.7061
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1056.8509
Zero-point vibrational energy (Hartree): 0.174472
Internal energy at 0 K (Hartree): -365.992053
Internal energy at 298.15 K (Hartree): -365.984952
Enthalpy at 298.15 K (Hartree): -365.984008
Free energy at 298.15 K (Hartree): -366.023236
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1964.738836617
Atomization energy at 298.15 K (kcal/mol): -1978.0589701601
Atomization enthalpy at 298.15 K (kcal/mol): -1989.320874183
Atomization free energy at 298.15 K (kcal/mol): -1828.313987454