Molecule SMILES: CC1(CCOC1=N)C=O
Rotational constants A, B, C (GHz): 2.18135, 1.54262, 1.31602
Dipole moment mu (Debye): 3.077
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1070.272
Zero-point vibrational energy (Hartree): 0.147258
Internal energy at 0 K (Hartree): -439.120863
Internal energy at 298.15 K (Hartree): -439.112032
Enthalpy at 298.15 K (Hartree): -439.111088
Free energy at 298.15 K (Hartree): -439.154847
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1772.5591852951
Atomization energy at 298.15 K (kcal/mol): -1783.015367762
Atomization enthalpy at 298.15 K (kcal/mol): -1793.091279775
Atomization free energy at 298.15 K (kcal/mol): -1650.7509032691