Molecule SMILES: CCC(C)(O)C1NC1C
Rotational constants A, B, C (GHz): 2.45336, 1.19874, 1.00107
Dipole moment mu (Debye): 2.5738
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1349.4265
Zero-point vibrational energy (Hartree): 0.215819
Internal energy at 0 K (Hartree): -405.537613
Internal energy at 298.15 K (Hartree): -405.52708
Enthalpy at 298.15 K (Hartree): -405.526136
Free energy at 298.15 K (Hartree): -405.572475
Heat capacity at 298.15 K (cal/mol K): 40.395
Atomization energy at 0 K (kcal/mol): -2169.7215540661
Atomization energy at 298.15 K (kcal/mol): -2184.441660188
Atomization enthalpy at 298.15 K (kcal/mol): -2198.075548231
Atomization free energy at 298.15 K (kcal/mol): -2008.607363298