Molecule SMILES: CCCC(O)C1NC1C
Rotational constants A, B, C (GHz): 3.32017, 0.74023, 0.6764
Dipole moment mu (Debye): 2.1717
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1808.3836
Zero-point vibrational energy (Hartree): 0.215654
Internal energy at 0 K (Hartree): -405.530082
Internal energy at 298.15 K (Hartree): -405.51896
Enthalpy at 298.15 K (Hartree): -405.518016
Free energy at 298.15 K (Hartree): -405.567079
Heat capacity at 298.15 K (cal/mol K): 40.15
Atomization energy at 0 K (kcal/mol): -2164.9957837871
Atomization energy at 298.15 K (kcal/mol): -2179.346287108
Atomization enthalpy at 298.15 K (kcal/mol): -2192.980175151
Atomization free energy at 298.15 K (kcal/mol): -2005.221324734