Molecule SMILES: CC1CC2(C)NC2C=C1
Rotational constants A, B, C (GHz): 2.57168, 1.50276, 1.24081
Dipole moment mu (Debye): 1.5637
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1142.8313
Zero-point vibrational energy (Hartree): 0.1957
Internal energy at 0 K (Hartree): -367.213418
Internal energy at 298.15 K (Hartree): -367.20481
Enthalpy at 298.15 K (Hartree): -367.203866
Free energy at 298.15 K (Hartree): -367.245886
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -2103.304746488
Atomization energy at 298.15 K (kcal/mol): -2117.4563294561
Atomization enthalpy at 298.15 K (kcal/mol): -2129.904225489
Atomization free energy at 298.15 K (kcal/mol): -1954.315284618