Molecule SMILES: CCCC12CC1C1NC21
Rotational constants A, B, C (GHz): 3.88466, 0.93013, 0.86605
Dipole moment mu (Debye): 1.6088
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1456.3009
Zero-point vibrational energy (Hartree): 0.194015
Internal energy at 0 K (Hartree): -367.131547
Internal energy at 298.15 K (Hartree): -367.122689
Enthalpy at 298.15 K (Hartree): -367.121745
Free energy at 298.15 K (Hartree): -367.165429
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -2051.9299571491
Atomization energy at 298.15 K (kcal/mol): -2065.9246628671
Atomization enthalpy at 298.15 K (kcal/mol): -2078.3725589
Atomization free energy at 298.15 K (kcal/mol): -1903.8277930051