Molecule SMILES: CC1(C=CCOC=N1)C
Rotational constants A, B, C (GHz): 2.63391, 1.45233, 1.19866
Dipole moment mu (Debye): 1.7992
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1132.8137
Zero-point vibrational energy (Hartree): 0.170712
Internal energy at 0 K (Hartree): -403.151877
Internal energy at 298.15 K (Hartree): -403.142935
Enthalpy at 298.15 K (Hartree): -403.141991
Free energy at 298.15 K (Hartree): -403.18572
Heat capacity at 298.15 K (cal/mol K): 34.075
Atomization energy at 0 K (kcal/mol): -1928.3539822701
Atomization energy at 298.15 K (kcal/mol): -1940.5182442351
Atomization enthalpy at 298.15 K (kcal/mol): -1951.780148258
Atomization free energy at 298.15 K (kcal/mol): -1793.3422833751