Molecule SMILES: CC1(C=CCC1=NO)C
Rotational constants A, B, C (GHz): 2.26552, 1.48529, 1.11928
Dipole moment mu (Debye): 0.4853
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1176.5616
Zero-point vibrational energy (Hartree): 0.169354
Internal energy at 0 K (Hartree): -403.131114
Internal energy at 298.15 K (Hartree): -403.121784
Enthalpy at 298.15 K (Hartree): -403.120839
Free energy at 298.15 K (Hartree): -403.164787
Heat capacity at 298.15 K (cal/mol K): 35.74
Atomization energy at 0 K (kcal/mol): -1915.3250129031
Atomization energy at 298.15 K (kcal/mol): -1927.2458013761
Atomization enthalpy at 298.15 K (kcal/mol): -1938.50707789
Atomization free energy at 298.15 K (kcal/mol): -1780.2066374781