Molecule SMILES: CCCC1NC1C(C)O
Rotational constants A, B, C (GHz): 3.47082, 0.77396, 0.70158
Dipole moment mu (Debye): 2.7223
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1751.32
Zero-point vibrational energy (Hartree): 0.216798
Internal energy at 0 K (Hartree): -405.534609
Internal energy at 298.15 K (Hartree): -405.524072
Enthalpy at 298.15 K (Hartree): -405.523128
Free energy at 298.15 K (Hartree): -405.570637
Heat capacity at 298.15 K (cal/mol K): 39.107
Atomization energy at 0 K (kcal/mol): -2167.83651703
Atomization energy at 298.15 K (kcal/mol): -2182.5541131161
Atomization enthalpy at 298.15 K (kcal/mol): -2196.188001159
Atomization free energy at 298.15 K (kcal/mol): -2007.454001756