Molecule SMILES: CCCC1(C)CC2NC12
Rotational constants A, B, C (GHz): 2.85168, 1.02295, 0.90935
Dipole moment mu (Debye): 1.5851
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1446.3891
Zero-point vibrational energy (Hartree): 0.217133
Internal energy at 0 K (Hartree): -368.377106
Internal energy at 298.15 K (Hartree): -368.367422
Enthalpy at 298.15 K (Hartree): -368.366478
Free energy at 298.15 K (Hartree): -368.411455
Heat capacity at 298.15 K (cal/mol K): 37.464
Atomization energy at 0 K (kcal/mol): -2205.6778197661
Atomization energy at 298.15 K (kcal/mol): -2220.9313085381
Atomization enthalpy at 298.15 K (kcal/mol): -2234.565196581
Atomization free energy at 298.15 K (kcal/mol): -2044.4977405531