Molecule SMILES: CC1CC=C(C)C2NC12
Rotational constants A, B, C (GHz): 3.14689, 1.29255, 1.02389
Dipole moment mu (Debye): 1.4231
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1256.5918
Zero-point vibrational energy (Hartree): 0.19555
Internal energy at 0 K (Hartree): -367.215494
Internal energy at 298.15 K (Hartree): -367.206694
Enthalpy at 298.15 K (Hartree): -367.20575
Free energy at 298.15 K (Hartree): -367.248496
Heat capacity at 298.15 K (cal/mol K): 34.614
Atomization energy at 0 K (kcal/mol): -2104.607455172
Atomization energy at 298.15 K (kcal/mol): -2118.6385564121
Atomization enthalpy at 298.15 K (kcal/mol): -2131.086452445
Atomization free energy at 298.15 K (kcal/mol): -1955.9530831081