Molecule SMILES: CNC1(C)COC1=O
Rotational constants A, B, C (GHz): 2.76721, 1.90312, 1.59518
Dipole moment mu (Debye): 4.3713
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 898.5033
Zero-point vibrational energy (Hartree): 0.141518
Internal energy at 0 K (Hartree): -401.010983
Internal energy at 298.15 K (Hartree): -401.00258
Enthalpy at 298.15 K (Hartree): -401.001636
Free energy at 298.15 K (Hartree): -401.043715
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1607.456547323
Atomization energy at 298.15 K (kcal/mol): -1617.2921233891
Atomization enthalpy at 298.15 K (kcal/mol): -1626.775666906
Atomization free energy at 298.15 K (kcal/mol): -1493.989742434