Molecule SMILES: CC1CC11CCOC1=N
Rotational constants A, B, C (GHz): 2.64624, 1.42828, 1.09935
Dipole moment mu (Debye): 2.9496
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1172.3416
Zero-point vibrational energy (Hartree): 0.172224
Internal energy at 0 K (Hartree): -403.16783
Internal energy at 298.15 K (Hartree): -403.159292
Enthalpy at 298.15 K (Hartree): -403.158348
Free energy at 298.15 K (Hartree): -403.200994
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1938.364633347
Atomization energy at 298.15 K (kcal/mol): -1950.7824089481
Atomization enthalpy at 298.15 K (kcal/mol): -1962.044312971
Atomization free energy at 298.15 K (kcal/mol): -1802.9268558411