Molecule SMILES: CC1(C)CC2C3CC1N23
Rotational constants A, B, C (GHz): 2.87737, 1.62761, 1.45199
Dipole moment mu (Debye): 1.6072
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1031.0021
Zero-point vibrational energy (Hartree): 0.196024
Internal energy at 0 K (Hartree): -367.192487
Internal energy at 298.15 K (Hartree): -367.184536
Enthalpy at 298.15 K (Hartree): -367.183591
Free energy at 298.15 K (Hartree): -367.22416
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -2090.1703556091
Atomization energy at 298.15 K (kcal/mol): -2104.7342119901
Atomization enthalpy at 298.15 K (kcal/mol): -2117.181480514
Atomization free energy at 298.15 K (kcal/mol): -1940.6820240841