Molecule SMILES: CCCC1NC1(C)CO
Rotational constants A, B, C (GHz): 4.32684, 0.67008, 0.63407
Dipole moment mu (Debye): 1.6484
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1881.6119
Zero-point vibrational energy (Hartree): 0.215529
Internal energy at 0 K (Hartree): -405.529916
Internal energy at 298.15 K (Hartree): -405.518712
Enthalpy at 298.15 K (Hartree): -405.517768
Free energy at 298.15 K (Hartree): -405.566929
Heat capacity at 298.15 K (cal/mol K): 40.375
Atomization energy at 0 K (kcal/mol): -2164.8916172931
Atomization energy at 298.15 K (kcal/mol): -2179.1906648761
Atomization enthalpy at 298.15 K (kcal/mol): -2192.824552919
Atomization free energy at 298.15 K (kcal/mol): -2005.1271983841