Molecule SMILES: CC1=NC2(C)CC(C2)O1
Rotational constants A, B, C (GHz): 2.90179, 1.57876, 1.23121
Dipole moment mu (Debye): 1.3841
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1090.523
Zero-point vibrational energy (Hartree): 0.171496
Internal energy at 0 K (Hartree): -403.166518
Internal energy at 298.15 K (Hartree): -403.158382
Enthalpy at 298.15 K (Hartree): -403.157438
Free energy at 298.15 K (Hartree): -403.198634
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1937.541341539
Atomization energy at 298.15 K (kcal/mol): -1950.2113757581
Atomization enthalpy at 298.15 K (kcal/mol): -1961.473279781
Atomization free energy at 298.15 K (kcal/mol): -1801.4459346011