Molecule SMILES: CC1(C)C2NC2C1(C)C
Rotational constants A, B, C (GHz): 1.83575, 1.78251, 1.47369
Dipole moment mu (Debye): 1.5361
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1122.8489
Zero-point vibrational energy (Hartree): 0.215755
Internal energy at 0 K (Hartree): -368.379106
Internal energy at 298.15 K (Hartree): -368.369255
Enthalpy at 298.15 K (Hartree): -368.368311
Free energy at 298.15 K (Hartree): -368.41242
Heat capacity at 298.15 K (cal/mol K): 39.407
Atomization energy at 0 K (kcal/mol): -2206.932837766
Atomization energy at 298.15 K (kcal/mol): -2222.0815325351
Atomization enthalpy at 298.15 K (kcal/mol): -2235.715420578
Atomization free energy at 298.15 K (kcal/mol): -2045.103286738