Molecule SMILES: CC1C(N1C)C1(C)CN1
Rotational constants A, B, C (GHz): 2.63647, 1.1905, 0.95497
Dipole moment mu (Debye): 2.7142
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1359.1436
Zero-point vibrational energy (Hartree): 0.204534
Internal energy at 0 K (Hartree): -384.424245
Internal energy at 298.15 K (Hartree): -384.414011
Enthalpy at 298.15 K (Hartree): -384.413067
Free energy at 298.15 K (Hartree): -384.459091
Heat capacity at 298.15 K (cal/mol K): 38.134
Atomization energy at 0 K (kcal/mol): -2086.653795173
Atomization energy at 298.15 K (kcal/mol): -2100.6729737421
Atomization enthalpy at 298.15 K (kcal/mol): -2113.71386578
Atomization free energy at 298.15 K (kcal/mol): -1932.1629619