Molecule SMILES: C1C2CC1C1NC1C=C2
Rotational constants A, B, C (GHz): 2.58272, 1.96893, 1.46132
Dipole moment mu (Debye): 1.3367
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 965.4841
Zero-point vibrational energy (Hartree): 0.175399
Internal energy at 0 K (Hartree): -365.981363
Internal energy at 298.15 K (Hartree): -365.974553
Enthalpy at 298.15 K (Hartree): -365.973608
Free energy at 298.15 K (Hartree): -366.01208
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1958.030765407
Atomization energy at 298.15 K (kcal/mol): -1971.5335040691
Atomization enthalpy at 298.15 K (kcal/mol): -1982.794780583
Atomization free energy at 298.15 K (kcal/mol): -1821.3134970501