Molecule SMILES: CC1=CCC2NC2C=C1
Rotational constants A, B, C (GHz): 2.81157, 1.46632, 1.16792
Dipole moment mu (Debye): 1.4365
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1136.886
Zero-point vibrational energy (Hartree): 0.173003
Internal energy at 0 K (Hartree): -366.001632
Internal energy at 298.15 K (Hartree): -365.993542
Enthalpy at 298.15 K (Hartree): -365.992598
Free energy at 298.15 K (Hartree): -366.033997
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1970.749745328
Atomization energy at 298.15 K (kcal/mol): -1983.4492724701
Atomization enthalpy at 298.15 K (kcal/mol): -1994.711176493
Atomization free energy at 298.15 K (kcal/mol): -1835.0666118031