Molecule SMILES: CCC1NC1C(C)O
Rotational constants A, B, C (GHz): 4.23829, 1.16782, 1.05991
Dipole moment mu (Debye): 2.7236
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1221.5718
Zero-point vibrational energy (Hartree): 0.188187
Internal energy at 0 K (Hartree): -366.246244
Internal energy at 298.15 K (Hartree): -366.237004
Enthalpy at 298.15 K (Hartree): -366.23606
Free energy at 298.15 K (Hartree): -366.280194
Heat capacity at 298.15 K (cal/mol K): 34.343
Atomization energy at 0 K (kcal/mol): -1891.075555107
Atomization energy at 298.15 K (kcal/mol): -1903.9407446251
Atomization enthalpy at 298.15 K (kcal/mol): -1915.796272162
Atomization free energy at 298.15 K (kcal/mol): -1751.887156308