Molecule SMILES: CCCC1C(CO)N1C
Rotational constants A, B, C (GHz): 1.89949, 1.11299, 0.82018
Dipole moment mu (Debye): 2.1472
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1544.8158
Zero-point vibrational energy (Hartree): 0.215678
Internal energy at 0 K (Hartree): -405.510801
Internal energy at 298.15 K (Hartree): -405.499733
Enthalpy at 298.15 K (Hartree): -405.498789
Free energy at 298.15 K (Hartree): -405.547254
Heat capacity at 298.15 K (cal/mol K): 39.895
Atomization energy at 0 K (kcal/mol): -2152.8967827581
Atomization energy at 298.15 K (kcal/mol): -2167.2811715651
Atomization enthalpy at 298.15 K (kcal/mol): -2180.915059608
Atomization free energy at 298.15 K (kcal/mol): -1992.7809588091