Molecule SMILES: C1CC2(C1)C=CC1NC21
Rotational constants A, B, C (GHz): 3.37074, 1.43205, 1.25539
Dipole moment mu (Debye): 1.4246
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1074.159
Zero-point vibrational energy (Hartree): 0.173397
Internal energy at 0 K (Hartree): -365.980389
Internal energy at 298.15 K (Hartree): -365.973
Enthalpy at 298.15 K (Hartree): -365.972056
Free energy at 298.15 K (Hartree): -366.012078
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1957.4195716411
Atomization energy at 298.15 K (kcal/mol): -1970.5589825921
Atomization enthalpy at 298.15 K (kcal/mol): -1981.820886615
Atomization free energy at 298.15 K (kcal/mol): -1821.312242032