Molecule SMILES: CCC1(C)C2C3CC1N23
Rotational constants A, B, C (GHz): 2.8027, 1.52663, 1.25742
Dipole moment mu (Debye): 1.7487
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1110.7652
Zero-point vibrational energy (Hartree): 0.194792
Internal energy at 0 K (Hartree): -367.160897
Internal energy at 298.15 K (Hartree): -367.152385
Enthalpy at 298.15 K (Hartree): -367.151441
Free energy at 298.15 K (Hartree): -367.193715
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -2070.347346299
Atomization energy at 298.15 K (kcal/mol): -2084.5591701311
Atomization enthalpy at 298.15 K (kcal/mol): -2097.007066164
Atomization free energy at 298.15 K (kcal/mol): -1921.5775125791