Molecule SMILES: CC1(C)C=CCOC1=N
Rotational constants A, B, C (GHz): 2.24189, 1.72053, 1.25799
Dipole moment mu (Debye): 2.744
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1093.2283
Zero-point vibrational energy (Hartree): 0.170742
Internal energy at 0 K (Hartree): -403.171404
Internal energy at 298.15 K (Hartree): -403.162315
Enthalpy at 298.15 K (Hartree): -403.161371
Free energy at 298.15 K (Hartree): -403.205586
Heat capacity at 298.15 K (cal/mol K): 34.288
Atomization energy at 0 K (kcal/mol): -1940.6073505131
Atomization energy at 298.15 K (kcal/mol): -1952.6793686551
Atomization enthalpy at 298.15 K (kcal/mol): -1963.941272678
Atomization free energy at 298.15 K (kcal/mol): -1805.8083771691