Molecule SMILES: CCCC1(C)NC1CO
Rotational constants A, B, C (GHz): 2.45326, 0.86591, 0.72113
Dipole moment mu (Debye): 2.3487
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1695.6043
Zero-point vibrational energy (Hartree): 0.216155
Internal energy at 0 K (Hartree): -405.530166
Internal energy at 298.15 K (Hartree): -405.519182
Enthalpy at 298.15 K (Hartree): -405.518238
Free energy at 298.15 K (Hartree): -405.567018
Heat capacity at 298.15 K (cal/mol K): 39.988
Atomization energy at 0 K (kcal/mol): -2165.048494543
Atomization energy at 298.15 K (kcal/mol): -2179.4855941061
Atomization enthalpy at 298.15 K (kcal/mol): -2193.119482149
Atomization free energy at 298.15 K (kcal/mol): -2005.1830466851