Molecule SMILES: CCC(OC)C1NC1C
Rotational constants A, B, C (GHz): 2.13505, 1.13224, 0.86587
Dipole moment mu (Debye): 1.6205
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1483.8748
Zero-point vibrational energy (Hartree): 0.215499
Internal energy at 0 K (Hartree): -405.520407
Internal energy at 298.15 K (Hartree): -405.509407
Enthalpy at 298.15 K (Hartree): -405.508463
Free energy at 298.15 K (Hartree): -405.55676
Heat capacity at 298.15 K (cal/mol K): 39.68
Atomization energy at 0 K (kcal/mol): -2158.924634212
Atomization energy at 298.15 K (kcal/mol): -2173.351693631
Atomization enthalpy at 298.15 K (kcal/mol): -2186.985581674
Atomization free energy at 298.15 K (kcal/mol): -1998.746059363