Molecule SMILES: CC12CCC1C1NC21
Rotational constants A, B, C (GHz): 3.01115, 2.42104, 1.86227
Dipole moment mu (Debye): 1.5793
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 814.8045
Zero-point vibrational energy (Hartree): 0.166654
Internal energy at 0 K (Hartree): -327.862488
Internal energy at 298.15 K (Hartree): -327.855515
Enthalpy at 298.15 K (Hartree): -327.854571
Free energy at 298.15 K (Hartree): -327.893034
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1787.28368398
Atomization energy at 298.15 K (kcal/mol): -1799.7949584221
Atomization enthalpy at 298.15 K (kcal/mol): -1810.464493949
Atomization free energy at 298.15 K (kcal/mol): -1659.5862299891