Molecule SMILES: CC12CN1CC1OC1C2
Rotational constants A, B, C (GHz): 2.9703, 1.52822, 1.24832
Dipole moment mu (Debye): 1.2135
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1065.3264
Zero-point vibrational energy (Hartree): 0.17199
Internal energy at 0 K (Hartree): -403.108933
Internal energy at 298.15 K (Hartree): -403.101137
Enthalpy at 298.15 K (Hartree): -403.100193
Free energy at 298.15 K (Hartree): -403.140869
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1901.406235774
Atomization energy at 298.15 K (kcal/mol): -1914.2896230531
Atomization enthalpy at 298.15 K (kcal/mol): -1925.551527076
Atomization free energy at 298.15 K (kcal/mol): -1765.197877216