Molecule SMILES: CCC(C)C1NC1CO
Rotational constants A, B, C (GHz): 2.9504, 0.77699, 0.74035
Dipole moment mu (Debye): 2.2067
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1703.0832
Zero-point vibrational energy (Hartree): 0.216481
Internal energy at 0 K (Hartree): -405.526388
Internal energy at 298.15 K (Hartree): -405.515511
Enthalpy at 298.15 K (Hartree): -405.514566
Free energy at 298.15 K (Hartree): -405.563129
Heat capacity at 298.15 K (cal/mol K): 39.603
Atomization energy at 0 K (kcal/mol): -2162.677765541
Atomization energy at 298.15 K (kcal/mol): -2177.1820085671
Atomization enthalpy at 298.15 K (kcal/mol): -2190.815269101
Atomization free energy at 298.15 K (kcal/mol): -2002.7426641841