Molecule SMILES: CN=C1OCCC1(C)O
Rotational constants A, B, C (GHz): 2.28056, 1.50438, 1.13358
Dipole moment mu (Debye): 2.1299
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1176.1627
Zero-point vibrational energy (Hartree): 0.170049
Internal energy at 0 K (Hartree): -440.309552
Internal energy at 298.15 K (Hartree): -440.3
Enthalpy at 298.15 K (Hartree): -440.299056
Free energy at 298.15 K (Hartree): -440.343929
Heat capacity at 298.15 K (cal/mol K): 35.194
Atomization energy at 0 K (kcal/mol): -1890.620611082
Atomization energy at 298.15 K (kcal/mol): -1902.401465048
Atomization enthalpy at 298.15 K (kcal/mol): -1913.663369071
Atomization free energy at 298.15 K (kcal/mol): -1755.687978321