Molecule SMILES: CC1N=COCC11CC1
Rotational constants A, B, C (GHz): 2.27996, 1.75288, 1.29102
Dipole moment mu (Debye): 2.0584
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1064.925
Zero-point vibrational energy (Hartree): 0.172511
Internal energy at 0 K (Hartree): -403.152724
Internal energy at 298.15 K (Hartree): -403.144517
Enthalpy at 298.15 K (Hartree): -403.143573
Free energy at 298.15 K (Hartree): -403.185225
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1928.885482393
Atomization energy at 298.15 K (kcal/mol): -1941.510963473
Atomization enthalpy at 298.15 K (kcal/mol): -1952.772867496
Atomization free energy at 298.15 K (kcal/mol): -1793.03166642