Molecule SMILES: CCC12C(C)C1C1NC21
Rotational constants A, B, C (GHz): 2.37006, 1.4278, 1.1981
Dipole moment mu (Debye): 1.6829
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1191.9118
Zero-point vibrational energy (Hartree): 0.193263
Internal energy at 0 K (Hartree): -367.125506
Internal energy at 298.15 K (Hartree): -367.116189
Enthalpy at 298.15 K (Hartree): -367.115245
Free energy at 298.15 K (Hartree): -367.159933
Heat capacity at 298.15 K (cal/mol K): 35.478
Atomization energy at 0 K (kcal/mol): -2048.13917528
Atomization energy at 298.15 K (kcal/mol): -2061.8458543671
Atomization enthalpy at 298.15 K (kcal/mol): -2074.2937504
Atomization free energy at 298.15 K (kcal/mol): -1900.3790035411