Molecule SMILES: CC1(CO)CCC2NC12
Rotational constants A, B, C (GHz): 2.75484, 1.32711, 1.16226
Dipole moment mu (Debye): 1.7701
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1168.7266
Zero-point vibrational energy (Hartree): 0.195559
Internal energy at 0 K (Hartree): -404.336213
Internal energy at 298.15 K (Hartree): -404.327333
Enthalpy at 298.15 K (Hartree): -404.326389
Free energy at 298.15 K (Hartree): -404.369215
Heat capacity at 298.15 K (cal/mol K): 35.164
Atomization energy at 0 K (kcal/mol): -2043.6838613801
Atomization energy at 298.15 K (kcal/mol): -2057.6641343911
Atomization enthalpy at 298.15 K (kcal/mol): -2070.112030424
Atomization free energy at 298.15 K (kcal/mol): -1894.773465644